Chemical Components in the PDB

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2SK : Summary

Code

2SK

One-letter code

X

Molecule name

(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.5.0 (1R,2R,3R,4R,5S)-4-methylsulfanyl-5-(phenylmethylamino)cyclopentane-1,2,3-triol

Formula

C13 H19 N O3 S

Formal charge

0

Molecular weight

269.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C(O)C(NCc1ccccc1)C(SC)C2O
SMILES CACTVS 3.341 CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 CSC1C(C(C(C1O)O)O)NCc2ccccc2
Canonical SMILES CACTVS 3.341 CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)NCc2ccccc2

IUPAC InChI

InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

IUPAC InChI key

CHTYSDQNKZIWBZ-ZOLYEBIHSA-N
2SK

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned